Name: Apadenoson
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212712086
Cas No:250386-15-3
常用名:Apadenoson
别名:BMS-068645, BMS068645, BMS 068645, ATL-146e, ATL146e, ATL 146e
别名:BMS-068645, BMS068645, BMS 068645, ATL-146e, ATL146e, ATL 146e
IUPAC:methyl (1r,4r)-4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate
IUPAC:methyl (1r,4r)-4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate
InChI key:FLEVIENZILQUKB-XTWQNQIISA-N

分子式:C23H30N6O6
分子量:486.529
氢键供体数 (HBD):4
氢键受体数 (HBA):9
LogP:0.8871372
SMILES:CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |wU:28.34,10.11,8.8,wD:25.27,7.12,5.4,(-1.98,12.44,;-2.15,10.91,;-.9,10.01,;-1.06,8.47,;-2.47,7.85,;.19,7.57,;.19,6.03,;1.65,5.55,;2.55,6.8,;4.09,6.8,;1.65,8.05,;2.13,9.51,;2.13,4.09,;1.22,2.84,;2.13,1.6,;3.59,2.07,;4.92,1.3,;4.92,-.24,;6.26,2.07,;6.26,3.61,;4.92,4.38,;3.59,3.61,;7.59,4.38,;8.92,5.15,;10.26,5.92,;10.26,7.46,;11.59,8.23,;11.59,9.77,;10.26,10.54,;8.92,9.77,;8.92,8.23,;10.26,12.08,;8.92,12.85,;11.59,12.85,;12.93,12.08,)|
SMILES:CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |wU:28.34,10.11,8.8,wD:25.27,7.12,5.4,(-1.98,12.44,;-2.15,10.91,;-.9,10.01,;-1.06,8.47,;-2.47,7.85,;.19,7.57,;.19,6.03,;1.65,5.55,;2.55,6.8,;4.09,6.8,;1.65,8.05,;2.13,9.51,;2.13,4.09,;1.22,2.84,;2.13,1.6,;3.59,2.07,;4.92,1.3,;4.92,-.24,;6.26,2.07,;6.26,3.61,;4.92,4.38,;3.59,3.61,;7.59,4.38,;8.92,5.15,;10.26,5.92,;10.26,7.46,;11.59,8.23,;11.59,9.77,;10.26,10.54,;8.92,9.77,;8.92,8.23,;10.26,12.08,;8.92,12.85,;11.59,12.85,;12.93,12.08,)|

Apadenoson 是一种有效的腺苷A2受体激动剂，对Adenosine A3 receptors 有抑制作用，IC 为45 nM。Apadenoson 具有抗炎活性，可用来研究神经系统疾病。

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